ID: ALA5290056
Chembl Id: CHEMBL5290056
Max Phase: Preclinical
Molecular Formula: C16H22ClNO6S
Molecular Weight: 391.87
Associated Items:
Canonical SMILES: CCCS(=O)(=O)N1CCC2(CC1)OOC(C)(c1ccc(Cl)cc1)OO2
Standard InChI: InChI=1S/C16H22ClNO6S/c1-3-12-25(19,20)18-10-8-16(9-11-18)23-21-15(2,22-24-16)13-4-6-14(17)7-5-13/h4-7H,3,8-12H2,1-2H3
Standard InChI Key: XEJMBOVAWQKBGB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 391.87 | Molecular Weight (Monoisotopic): 391.0856 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.30 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.77 |
| 1. Singh P, Sharma C, Sharma B, Mishra A, Agarwal D, Kannan D, Held J, Singh S, Awasthi SK.. (2022) N-sulfonylpiperidinedispiro-1,2,4,5-tetraoxanes exhibit potent in vitro antiplasmodial activity and in vivo efficacy in mice infected with P. berghei ANKA., 244 [PMID:36306538] [10.1016/j.ejmech.2022.114774] |
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